2-(2-tert-butyl-1,3-thiazol-5-yl)-2-(4,4-difluoropiperidin-1-yl)acetonitrile

C14H19F2N3S — CID 123595071

IUPAC2-(2-tert-butyl-1,3-thiazol-5-yl)-2-(4,4-difluoropiperidin-1-yl)acetonitrile
SMILESCC(C)(C)c1ncc(C(C#N)N2CCC(F)(F)CC2)s1
InChIInChI=1S/C14H19F2N3S/c1-13(2,3)12-18-9-11(20-12)10(8-17)19-6-4-14(15,16)5-7-19/h9-10H,4-7H2,1-3H3
InChIKeyDTQJSVKHARAYOV-UHFFFAOYSA-N
MW299.39 g/mol
LogP3.74
Rot. Bonds2

About 2-(2-tert-butyl-1,3-thiazol-5-yl)-2-(4,4-difluoropiperidin-1-yl)acetonitrile

2-(2-tert-butyl-1,3-thiazol-5-yl)-2-(4,4-difluoropiperidin-1-yl)acetonitrile (PubChem CID 123595071) has the molecular formula C14H19F2N3S and a molecular weight of 299.39 g/mol. Its IUPAC name is 2-(2-tert-butyl-1,3-thiazol-5-yl)-2-(4,4-difluoropiperidin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-tert-butyl-1,3-thiazol-5-yl)-2-(4,4-difluoropiperidin-1-yl)acetonitrile
PubChem CID123595071
Molecular FormulaC14H19F2N3S
Molecular Weight299.39 g/mol
Exact Mass299.13
IUPAC Name2-(2-tert-butyl-1,3-thiazol-5-yl)-2-(4,4-difluoropiperidin-1-yl)acetonitrile
SMILESCC(C)(C)c1ncc(C(C#N)N2CCC(F)(F)CC2)s1
InChIInChI=1S/C14H19F2N3S/c1-13(2,3)12-18-9-11(20-12)10(8-17)19-6-4-14(15,16)5-7-19/h9-10H,4-7H2,1-3H3
InChIKeyDTQJSVKHARAYOV-UHFFFAOYSA-N
XLogP3.74
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2,2,2-Trifluoro-1-(1,3-thiazol-5-yl)ethyl]piperidin-4-amine
CID 117721482
1-Methyl-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]piperidin-4-amine
CID 117721483
2-(4,4-Difluoropiperidin-1-yl)-2-(1,3-thiazol-5-yl)acetonitrile
CID 118297229
2-(4,4-Difluoropiperidin-1-yl)-2-(2-methyl-1,3-thiazol-5-yl)ethanamine
CID 118297235
2-(4-Fluoro-4-methylpiperidin-1-yl)-2-(2-methyl-1,3-thiazol-5-yl)acetonitrile
CID 118302993
2-(4,4-Difluoropiperidin-1-yl)-2-(2-ethyl-1,3-thiazol-5-yl)ethanamine
CID 118302995
2-(4,4-Difluoro-2-methylpiperidin-1-yl)-2-(2-methyl-1,3-thiazol-5-yl)ethanamine
CID 118302998
2-(4,4-Difluoropiperidin-1-yl)-2-(2-propyl-1,3-thiazol-5-yl)ethanamine
CID 118303036
2-(2-Tert-butyl-1,3-thiazol-5-yl)-2-(4,4-difluoropiperidin-1-yl)ethanamine
CID 118303039
2-(4,4-Difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethanamine
CID 123484882
5-[1-(4,4-Difluoropiperidin-1-yl)pent-2-ynyl]-1,3-thiazole
CID 123946336
2-(4,4-Difluoropiperidin-1-yl)-2-(2-ethyl-1,3-thiazol-5-yl)acetonitrile
CID 124183586

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-1,3-thiazol-5-yl)-2-(4,4-difluoropiperidin-1-yl)acetonitrile?
The IUPAC name of 2-(2-tert-butyl-1,3-thiazol-5-yl)-2-(4,4-difluoropiperidin-1-yl)acetonitrile (CID 123595071) is 2-(2-tert-butyl-1,3-thiazol-5-yl)-2-(4,4-difluoropiperidin-1-yl)acetonitrile.
What is the SMILES notation for 2-(2-tert-butyl-1,3-thiazol-5-yl)-2-(4,4-difluoropiperidin-1-yl)acetonitrile?
The canonical SMILES for 2-(2-tert-butyl-1,3-thiazol-5-yl)-2-(4,4-difluoropiperidin-1-yl)acetonitrile is CC(C)(C)c1ncc(C(C#N)N2CCC(F)(F)CC2)s1.
What is the InChIKey of 2-(2-tert-butyl-1,3-thiazol-5-yl)-2-(4,4-difluoropiperidin-1-yl)acetonitrile?
The InChIKey is DTQJSVKHARAYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3S/c1-13(2,3)12-18-9-11(20-12)10(8-17)19-6-4-14(15,16)5-7-19/h9-10H,4-7H2,1-3H3.
What are the key properties of 2-(2-tert-butyl-1,3-thiazol-5-yl)-2-(4,4-difluoropiperidin-1-yl)acetonitrile?
2-(2-tert-butyl-1,3-thiazol-5-yl)-2-(4,4-difluoropiperidin-1-yl)acetonitrile has a molecular weight of 299.39 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-1,3-thiazol-5-yl)-2-(4,4-difluoropiperidin-1-yl)acetonitrile is sourced from PubChem (CID 123595071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).